3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C21H21ClN4O4 — CID 17083235

IUPAC3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CCC(=O)NCCNC(=O)c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C21H21ClN4O4/c1-29-17-9-2-14(3-10-17)4-11-18(27)23-12-13-24-20(28)21-25-19(26-30-21)15-5-7-16(22)8-6-15/h2-3,5-10H,4,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyKJQBITQORCTMSJ-UHFFFAOYSA-N
MW428.88 g/mol
LogP2.88
Rot. Bonds9

About 3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083235) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083235
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CCC(=O)NCCNC(=O)c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C21H21ClN4O4/c1-29-17-9-2-14(3-10-17)4-11-18(27)23-12-13-24-20(28)21-25-19(26-30-21)15-5-7-16(22)8-6-15/h2-3,5-10H,4,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyKJQBITQORCTMSJ-UHFFFAOYSA-N
XLogP2.88
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 55919632
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084206
N-[2-(furan-2-carbonylamino)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084222
N-[2-(4-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51310068
3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083555
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 9270126
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765831
N-[2-(4-methoxyphenyl)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 42581201
N-[2-[(3-chlorobenzoyl)amino]ethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083223
4-chloro-N-[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutyl]benzamide
CID 17432466
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765617
N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104986

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083235) is 3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(CCC(=O)NCCNC(=O)c2nc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KJQBITQORCTMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-29-17-9-2-14(3-10-17)4-11-18(27)23-12-13-24-20(28)21-25-19(26-30-21)15-5-7-16(22)8-6-15/h2-3,5-10H,4,11-13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).